1BW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | sing | 1.43Å | 1.42Å | |
| O6 | C6 | sing | 1.43Å | 1.40Å | |
| O3 | C3 | sing | 1.43Å | 1.45Å | |
| C4 | C3 | sing | 1.53Å | 1.49Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.50Å | |
| C3 | C2 | sing | 1.53Å | 1.48Å | |
| C5 | N5 | sing | 1.47Å | 1.48Å | |
| O7 | C7 | doub | 1.21Å | 1.20Å | |
| C2 | N2 | sing | 1.46Å | 1.48Å | |
| C2 | C1 | sing | 1.53Å | 1.50Å | |
| N5 | C1 | sing | 1.47Å | 1.48Å | |
| C7 | N2 | sing | 1.35Å | 1.39Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| O3 | H8 | sing | 0.97Å | 0.95Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| O4 | H10 | sing | 0.97Å | 0.95Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| O6 | H14 | sing | 0.97Å | 0.95Å | |
| N5 | H15 | sing | 1.01Å | 1.00Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C4 | C3 | 109.8° | 109.5° |
| O4 | C4 | C5 | 111.2° | 109.5° |
| O4 | C4 | H9 | 108.8° | 109.5° |
| C4 | O4 | H10 | 109.5° | 114.0° |
| O6 | C6 | C5 | 113.6° | 109.5° |
| O6 | C6 | H12 | 108.4° | 109.5° |
| O6 | C6 | H13 | 108.5° | 109.5° |
| C6 | O6 | H14 | 109.5° | 114.0° |
| O3 | C3 | C4 | 111.4° | 109.6° |
| O3 | C3 | C2 | 111.7° | 109.5° |
| O3 | C3 | H7 | 107.7° | 109.5° |
| C3 | O3 | H8 | 109.5° | 113.9° |
| C3 | C4 | C5 | 111.5° | 109.3° |
| C4 | C3 | C2 | 111.2° | 109.2° |
| C4 | C3 | H7 | 107.3° | 109.6° |
| C3 | C4 | H9 | 107.9° | 109.5° |
| C4 | C5 | C6 | 112.6° | 109.5° |
| C4 | C5 | N5 | 111.7° | 109.5° |
| C5 | C4 | H9 | 107.5° | 109.5° |
| C4 | C5 | H11 | 107.5° | 109.4° |
| C6 | C5 | N5 | 109.4° | 109.5° |
| C6 | C5 | H11 | 107.6° | 109.4° |
| C5 | C6 | H12 | 108.4° | 109.5° |
| C5 | C6 | H13 | 108.4° | 109.4° |
| C3 | C2 | N2 | 112.0° | 109.5° |
| C3 | C2 | C1 | 112.0° | 109.3° |
| C3 | C2 | H3 | 109.1° | 109.5° |
| C2 | C3 | H7 | 107.3° | 109.5° |
| C5 | N5 | C1 | 113.0° | 111.2° |
| N5 | C5 | H11 | 107.9° | 109.5° |
| C5 | N5 | H15 | 108.6° | 111.0° |
| O7 | C7 | N2 | 123.1° | 120.0° |
| O7 | C7 | C8 | 122.1° | 120.0° |
| N2 | C2 | C1 | 105.5° | 109.5° |
| C2 | N2 | C7 | 121.1° | 120.0° |
| N2 | C2 | H3 | 109.2° | 109.5° |
| C2 | N2 | H4 | 119.4° | 120.0° |
| C2 | C1 | N5 | 112.1° | 109.5° |
| C2 | C1 | H1 | 108.8° | 109.4° |
| C2 | C1 | H2 | 108.8° | 109.4° |
| C1 | C2 | H3 | 108.9° | 109.5° |
| N5 | C1 | H1 | 108.8° | 109.5° |
| N5 | C1 | H2 | 108.8° | 109.5° |
| C1 | N5 | H15 | 108.6° | 111.0° |
| N2 | C7 | C8 | 114.9° | 120.0° |
| C7 | N2 | H4 | 119.4° | 120.0° |
| C7 | C8 | C9 | 117.4° | 109.5° |
| C7 | C8 | H5 | 107.4° | 109.5° |
| C7 | C8 | H6 | 107.5° | 109.4° |
| C8 | C9 | C10 | 116.9° | 109.5° |
| C9 | C8 | H5 | 107.4° | 109.5° |
| C9 | C8 | H6 | 107.4° | 109.5° |
| C8 | C9 | H17 | 107.6° | 109.5° |
| C8 | C9 | H18 | 107.6° | 109.5° |
| C10 | C9 | H17 | 107.6° | 109.4° |
| C10 | C9 | H18 | 107.6° | 109.5° |
| C9 | C10 | H19 | 109.5° | 109.4° |
| C9 | C10 | H20 | 109.5° | 109.5° |
| C9 | C10 | H21 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.4° |
| H12 | C6 | H13 | 109.5° | 109.5° |
| H17 | C9 | H18 | 109.5° | 109.4° |
| H19 | C10 | H20 | 109.4° | 109.5° |
| H19 | C10 | H21 | 109.5° | 109.5° |
| H20 | C10 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | C3 | O3 | 56.1° | 62.5° |
| O4 | C4 | C3 | C5 | 123.7° | 120.0° |
| O4 | C4 | C3 | H9 | 118.4° | 120.1° |
| O4 | C4 | C5 | H9 | 119.0° | 120.1° |
| O4 | C4 | C5 | C6 | 60.3° | 60.8° |
| O4 | C4 | C3 | C2 | 178.6° | 177.6° |
| O4 | C4 | C5 | N5 | 176.2° | 179.1° |
| O4 | C4 | C3 | H7 | 61.5° | 57.7° |
| O4 | C4 | C5 | H11 | 58.0° | 59.1° |
| O6 | C6 | C5 | C4 | 71.9° | 175.0° |
| O6 | C6 | C5 | H12 | 120.6° | 120.0° |
| O6 | C6 | C5 | H13 | 120.6° | 120.0° |
| O6 | C6 | C5 | N5 | 52.9° | 64.9° |
| O6 | C6 | C5 | H11 | 169.9° | 55.0° |
| O6 | C6 | H12 | H13 | 118.1° | 120.0° |
| O3 | C3 | C4 | C2 | 125.4° | 119.9° |
| O3 | C3 | C4 | H7 | 117.6° | 120.2° |
| O3 | C3 | C4 | C5 | 179.8° | 177.5° |
| O3 | C3 | C2 | H7 | 117.8° | 120.1° |
| O3 | C3 | C2 | N2 | 61.5° | 62.4° |
| O3 | C3 | C2 | C1 | 179.8° | 177.6° |
| O3 | C3 | C2 | H3 | 59.5° | 57.6° |
| O3 | C3 | C4 | H9 | 62.4° | 57.6° |
| C3 | C4 | C5 | H9 | 118.1° | 119.9° |
| C3 | C4 | C5 | C6 | 176.8° | 179.2° |
| C4 | C3 | C2 | H7 | 117.0° | 120.0° |
| C3 | C4 | C5 | N5 | 53.3° | 59.2° |
| C4 | C3 | C2 | N2 | 173.3° | 177.6° |
| C4 | C3 | C2 | C1 | 55.0° | 57.7° |
| C4 | C3 | C2 | H3 | 65.7° | 62.3° |
| C4 | C3 | O3 | H8 | 180.0° | 60.3° |
| C3 | C4 | O4 | H10 | 180.0° | 60.0° |
| C3 | C4 | C5 | H11 | 64.9° | 60.9° |
| C4 | C5 | C6 | N5 | 124.7° | 120.1° |
| C4 | C5 | C6 | H11 | 118.2° | 119.9° |
| C5 | C4 | C3 | C2 | 54.9° | 57.6° |
| C4 | C5 | N5 | H11 | 117.9° | 120.0° |
| C4 | C5 | N5 | C1 | 52.0° | 61.8° |
| C5 | C4 | C3 | H7 | 62.2° | 62.3° |
| C5 | C4 | O4 | H10 | 56.1° | 179.8° |
| C4 | C5 | C6 | H12 | 48.7° | 55.0° |
| C4 | C5 | C6 | H13 | 167.5° | 65.0° |
| C4 | C5 | N5 | H15 | 172.5° | 174.2° |
| C6 | C5 | N5 | H11 | 116.8° | 119.9° |
| C6 | C5 | N5 | C1 | 177.2° | 178.2° |
| C6 | C5 | C4 | H9 | 58.7° | 59.3° |
| C5 | C6 | H12 | H13 | 118.1° | 120.0° |
| C5 | C6 | O6 | H14 | 180.0° | 180.0° |
| C6 | C5 | N5 | H15 | 62.2° | 54.1° |
| C3 | C2 | N2 | C1 | 122.1° | 119.8° |
| C3 | C2 | N2 | H3 | 121.0° | 120.1° |
| C3 | C2 | C1 | H3 | 120.8° | 119.9° |
| C3 | C2 | C1 | N5 | 53.3° | 59.2° |
| C3 | C2 | N2 | C7 | 97.0° | 155.2° |
| C3 | C2 | C1 | H1 | 173.7° | 179.2° |
| C3 | C2 | C1 | H2 | 67.1° | 60.9° |
| C3 | C2 | N2 | H4 | 83.0° | 24.8° |
| C2 | C3 | O3 | H8 | 54.9° | 180.0° |
| C2 | C3 | C4 | H9 | 63.0° | 62.3° |
| C5 | N5 | C1 | C2 | 52.0° | 61.8° |
| C5 | N5 | C1 | H15 | 120.5° | 124.1° |
| C5 | N5 | C1 | H1 | 172.5° | 178.3° |
| C5 | N5 | C1 | H2 | 68.4° | 58.2° |
| N5 | C5 | C4 | H9 | 64.8° | 60.7° |
| N5 | C5 | C6 | H12 | 173.5° | 175.0° |
| N5 | C5 | C6 | H13 | 67.8° | 55.1° |
| O7 | C7 | N2 | C2 | 1.2° | 0.1° |
| O7 | C7 | N2 | C8 | 179.9° | 179.9° |
| O7 | C7 | C8 | C9 | 49.8° | 0.1° |
| O7 | C7 | N2 | H4 | 178.8° | 180.0° |
| O7 | C7 | C8 | H5 | 71.4° | 120.0° |
| O7 | C7 | C8 | H6 | 170.9° | 120.0° |
| N2 | C2 | C1 | H3 | 117.1° | 120.1° |
| N2 | C2 | C1 | N5 | 175.4° | 179.1° |
| C2 | N2 | C7 | H4 | 180.0° | 180.0° |
| C2 | N2 | C7 | C8 | 178.7° | 180.0° |
| N2 | C2 | C1 | H1 | 64.2° | 60.9° |
| N2 | C2 | C1 | H2 | 55.0° | 59.1° |
| N2 | C2 | C3 | H7 | 56.3° | 57.7° |
| C2 | C1 | N5 | H1 | 120.4° | 119.9° |
| C2 | C1 | N5 | H2 | 120.4° | 120.0° |
| C1 | C2 | N2 | C7 | 140.9° | 85.0° |
| C2 | C1 | H1 | H2 | 118.8° | 119.9° |
| C1 | C2 | N2 | H4 | 39.1° | 95.0° |
| C1 | C2 | C3 | H7 | 62.0° | 62.3° |
| C2 | C1 | N5 | H15 | 172.6° | 174.1° |
| N5 | C1 | H1 | H2 | 118.8° | 120.1° |
| N5 | C1 | C2 | H3 | 67.5° | 60.7° |
| C1 | N5 | C5 | H11 | 66.0° | 58.2° |
| N2 | C7 | C8 | C9 | 130.3° | 180.0° |
| C7 | N2 | C2 | H3 | 24.0° | 35.2° |
| N2 | C7 | C8 | H5 | 108.5° | 59.9° |
| N2 | C7 | C8 | H6 | 9.2° | 60.1° |
| C7 | C8 | C9 | H5 | 121.1° | 120.1° |
| C7 | C8 | C9 | H6 | 121.1° | 119.9° |
| C7 | C8 | C9 | C10 | 54.4° | 179.9° |
| C8 | C7 | N2 | H4 | 1.3° | 0.1° |
| C7 | C8 | H5 | H6 | 116.4° | 119.9° |
| C7 | C8 | C9 | H17 | 66.7° | 60.0° |
| C7 | C8 | C9 | H18 | 175.5° | 60.0° |
| C8 | C9 | C10 | H17 | 121.1° | 120.0° |
| C8 | C9 | C10 | H18 | 121.1° | 120.0° |
| C9 | C8 | H5 | H6 | 116.4° | 120.0° |
| C8 | C9 | H17 | H18 | 116.6° | 120.0° |
| C8 | C9 | C10 | H19 | 180.0° | 60.0° |
| C8 | C9 | C10 | H20 | 60.0° | 60.0° |
| C8 | C9 | C10 | H21 | 60.0° | 180.0° |
| C10 | C9 | C8 | H5 | 175.6° | 60.0° |
| C10 | C9 | C8 | H6 | 66.7° | 60.0° |
| C10 | C9 | H17 | H18 | 116.6° | 120.0° |
| C9 | C10 | H19 | H20 | 120.0° | 120.0° |
| C9 | C10 | H19 | H21 | 120.0° | 120.0° |
| C9 | C10 | H20 | H21 | 120.0° | 120.0° |
| H1 | C1 | C2 | H3 | 52.9° | 59.2° |
| H1 | C1 | N5 | H15 | 67.0° | 54.2° |
| H2 | C1 | C2 | H3 | 172.1° | 179.2° |
| H2 | C1 | N5 | H15 | 52.2° | 65.9° |
| H3 | C2 | N2 | H4 | 156.0° | 144.9° |
| H3 | C2 | C3 | H7 | 177.3° | 177.7° |
| H5 | C8 | C9 | H17 | 54.5° | 180.0° |
| H5 | C8 | C9 | H18 | 63.4° | 60.1° |
| H6 | C8 | C9 | H17 | 172.2° | 60.0° |
| H6 | C8 | C9 | H18 | 54.3° | 180.0° |
| H7 | C3 | O3 | H8 | 62.7° | 59.9° |
| H7 | C3 | C4 | H9 | 180.0° | 177.8° |
| H9 | C4 | O4 | H10 | 62.1° | 60.1° |
| H9 | C4 | C5 | H11 | 177.0° | 179.2° |
| H11 | C5 | C6 | H12 | 69.5° | 65.0° |
| H11 | C5 | C6 | H13 | 49.2° | 175.0° |
| H11 | C5 | N5 | H15 | 54.6° | 65.8° |
| H12 | C6 | O6 | H14 | 59.3° | 60.0° |
| H13 | C6 | O6 | H14 | 59.4° | 60.1° |
| H17 | C9 | C10 | H19 | 58.9° | 180.0° |
| H17 | C9 | C10 | H20 | 178.9° | 60.0° |
| H17 | C9 | C10 | H21 | 61.1° | 60.0° |
| H18 | C9 | C10 | H19 | 58.9° | 60.1° |
| H18 | C9 | C10 | H20 | 61.1° | 180.0° |
| H18 | C9 | C10 | H21 | 179.0° | 59.9° |
| H19 | C10 | H20 | H21 | 120.0° | 120.0° |
